disodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride

C24H24BrNNa2O4S2 — CID 173348331

IUPACdisodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride
SMILESO=C(O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Br)cc3n2)c1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C24H22BrNO4S2.2Na.2H/c25-19-7-5-17-6-9-20(26-21(17)15-19)8-4-16-2-1-3-18(14-16)24(31-12-10-22(27)28)32-13-11-23(29)30;;;;/h1-9,14-15,24H,10-13H2,(H,27,28)(H,29,30);;;;/q;2*+1;2*-1/b8-4+;;;;
InChIKeyYAHLUVJHIQPJJH-IPAOSVGWSA-N
MW580.48 g/mol
LogP0.82
Rot. Bonds11

About disodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride

disodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride (PubChem CID 173348331) has the molecular formula C24H24BrNNa2O4S2 and a molecular weight of 580.48 g/mol. Its IUPAC name is disodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride.

Molecular Properties

Compound Namedisodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride
PubChem CID173348331
Molecular FormulaC24H24BrNNa2O4S2
Molecular Weight580.48 g/mol
Exact Mass579.01
IUPAC Namedisodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride
SMILESO=C(O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Br)cc3n2)c1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C24H22BrNO4S2.2Na.2H/c25-19-7-5-17-6-9-20(26-21(17)15-19)8-4-16-2-1-3-18(14-16)24(31-12-10-22(27)28)32-13-11-23(29)30;;;;/h1-9,14-15,24H,10-13H2,(H,27,28)(H,29,30);;;;/q;2*+1;2*-1/b8-4+;;;;
InChIKeyYAHLUVJHIQPJJH-IPAOSVGWSA-N
XLogP0.82
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.48
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(6-Bromo-3-ethyl-2-methylquinolin-4-yl)sulfanyl]propanoic acid
CID 1140172
3-[(6-Bromo-3-butyl-2-methylquinolin-4-yl)sulfanyl]propanoic acid
CID 1557319
Methyl 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanylacetate
CID 73349300
2-[1-[[(1R)-3-(2-bromophenyl)-1-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 15288157
2-[1-[[(1R)-3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 67741310
2-[1-[[3-(2-Bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 67741311
3-(6-Bromo-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid
CID 1349287
3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanyl-2,2-dimethylpropanoic acid
CID 19930509
3-[2-carboxyethylsulfanyl-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]methyl]sulfanylpropanoic acid
CID 20030759
3-[3-[2-(7-Bromoquinolin-2-yl)ethenyl]phenyl]butanoic acid
CID 53758862
3-[2-Carboxyethylsulfanyl-[3-(2-quinolin-2-ylethenyl)phenyl]methyl]sulfanylpropanoic acid
CID 53766399
3-[[3-[2-(7-Bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanyl-2,2-dimethylpropanoic acid
CID 53791522

Frequently Asked Questions

What is the IUPAC name of disodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride?
The IUPAC name of disodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride (CID 173348331) is disodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride.
What is the SMILES notation for disodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride?
The canonical SMILES for disodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride is O=C(O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Br)cc3n2)c1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride?
The InChIKey is YAHLUVJHIQPJJH-IPAOSVGWSA-N. The full InChI is InChI=1S/C24H22BrNO4S2.2Na.2H/c25-19-7-5-17-6-9-20(26-21(17)15-19)8-4-16-2-1-3-18(14-16)24(31-12-10-22(27)28)32-13-11-23(29)30;;;;/h1-9,14-15,24H,10-13H2,(H,27,28)(H,29,30);;;;/q;2*+1;2*-1/b8-4+;;;;.
What are the key properties of disodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride?
disodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride has a molecular weight of 580.48 g/mol, XLogP of 0.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride is sourced from PubChem (CID 173348331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).